49795644
  -OEChem-04242414263D

 36 38  0     1  0  0  0  0  0999 V2000
    4.5304   -3.7966    0.4339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6943    0.0773   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676   -1.8855   -0.9002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -1.3764    1.2022 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    2.3652    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.7158    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.3588   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    1.1676    1.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7111    1.4408    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    1.2026   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.1494    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.6802   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.2156   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    1.5177   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.6621    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -1.2020    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    0.5736   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -0.3296   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.0128   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -1.1669    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -2.1295    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -0.3539   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.7054   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -0.8694   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.7724    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0360    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.8521   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    2.5688   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.3428    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.5315    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.6204   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    1.6817   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -2.2146    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.9637    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -0.0241   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -2.4168   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795644

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
8
30
31
17
29
15
21
11
24
25
20
33
19
13
10
34
3
23
22
18
27
28
26
16
7
5
4
9
2
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.2
11 -0.14
12 0.05
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 1.16
26 0.27
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
4 -0.34
5 -0.68
6 0.03
7 -0.57
8 0.6
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 5 donor
1 6 donor
3 6 7 9 cation
5 6 7 9 10 13 rings
6 11 16 17 21 22 23 rings
6 12 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02F7D23C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2796

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 17699584545681538718
12107183 9 18055924194973661929
12166972 35 18201442514637199169
12422481 6 17489590073742696383
12516196 113 18343021099222647536
12596602 18 17275106162589394811
12616971 3 16200145512923421565
12633257 1 16128649773453156988
13073987 5 18272368655038012536
13150687 139 17969242178202204412
13402501 40 18409452470670591982
13533116 47 18130506426348186664
13551218 46 18413106178243383607
13685833 64 18343302565630178344
13911852 28 18339077081962015902
13914758 101 17632579310926008849
13955234 65 18201150074835997728
14211702 104 18196655318641436135
14216079 64 18410572882115281799
14341114 176 18340771532839357633
14347332 77 18410569557478213829
14528608 73 8790889588136234169
14617045 38 18409454691252885150
14739800 52 10591773030086394799
14866123 147 17764870195378090152
14931854 50 18114752512815312174
15110567 62 18409730638686158122
15183329 4 18336265661189832361
15238133 3 10519688000789467994
15348495 7 11959720590582711044
15537594 2 18343863329556412502
17349148 13 17489591172985187549
17844677 252 18343024393167560969
1813 80 17458339749594060932
18222031 100 18186799192570889212
19784866 240 18341338837831594713
1979834 28 17060055896465526934
20403669 9 18341615884686538870
20567600 247 18410856555513984646
20645477 70 18272369785120481788
21033650 10 16444189699304425036
21130935 74 18272370923519118979
21150785 3 13479135735577859825
21267235 1 18261398879863344409
21279426 13 18335411323628467573
21315763 76 10665228163580630422
21641784 216 15574708054431714765
21682296 61 18412267203605813547
221357 26 18408321077336508376
2215653 11 18408880737656120023
22224240 67 18056465374407876616
22849339 104 16443360800934088043
22950370 63 18336550413110870108
23016692 55 18409174302749614652
23522609 53 18124629489448562193
23559900 14 18335699507233441465
23569914 152 17544719393739233375
239999 70 18114176488817521968
270888 7 8646182854658175382
2748736 6 9007056842595784087
2838139 119 9439405692351643875
3004659 81 18041279873092230986
3089732 80 18335425677066617275
312425 54 17846499266233045155
33382 64 18342179951288895328
3421961 26 18341607110395270880
345986 75 17703789168054643050
34797466 226 16298395668483518023
4073 2 18266740370994946122
439807 62 18260832540516490962
46194498 28 17458347480856648676
465052 167 18131918143981395684
474 4 8934997079799364052
5104073 3 17917709059174942944
5372103 7 15503521407569742326
543368 44 11241968188244012095
57724786 102 11167638986066721954
59755656 215 18333726897700406983
7808743 9 9221500123558678286
8863177 126 18341895229085150842
960060 61 18113905948795423956

> <PUBCHEM_SHAPE_MULTIPOLES>
458.13
16.42
2.98
1.02
13.02
1.34
0.01
11.1
-2.07
-3.25
0.25
-0.8
-0.1
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.721

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$